Inorganic Solid Phases

Ca0.5Fe6(OH)6(H2O)2(PO4)2 (Ca0.5Fe6[PO4]4[OH]6[H2O]2) Crystal Structure

General Information

  • Phase Label(s): Ca0.5Fe6[PO4]4[OH]6[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): dufrénite
  • Pearson Symbol: mS140
  • Space Group: 15
  • Phase Prototype: Ca0.5Fe6[PO4]4[OH]6[H2O]2
  • Measurement Detail(s): Debye-Scherrer film (determination of cell parameters), diffractometer (determination of structural parameters), X-rays (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 720 reflections; I > 0σ(I), R = 0.13
  • Sample Detail(s): dufrénite sample from United Kingdom, England, Cornwall, Cornwall massif, chemical analysis; 3.21 wt.% CaO, 8.23 wt.% FeO, 45.73 wt.% Fe2O3, 32.51 wt.% P2O5, 10.32 wt.% H2O, powder (determination of cell parameters), single crystal, 0.08×0.30×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.5Fe6[PO4]4[OH]6[H2O]2
  • Alphabetic Formula: Ca0.5Fe6[H2O]2[OH]6[PO4]4
  • Published Formula: Ca0.5Fe6(OH)6(H2O)2(PO4)2
  • Refined Formula: Ca0.50Fe6H10O24P4
  • Wyckoff Sequence: 15,f16eda
  • Z Formula Units: 4
  • Density: ρ = 3.41 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1615466

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied